MMsINC Database Search


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MMsINC code: MMs01621613

Type: Neutral
Formula: C₁₉H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H20FN3O4S/c20-16-9-7-14(8-10-16)18(24)21-22-19(25)15-5-4-6-17(13-15)28(26,27)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12H2,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8952 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -4.54609	SlogP: 2.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0291969	Sterimol/B1: 2.48193	Sterimol/B2: 3.4877	Sterimol/B3: 4.35002
Sterimol/B4: 8.02739	Sterimol/L: 19.9822

Surface and Volume Properties
Accessible surface: 641.872	Positive charged surface: 346.767	Negative charged surface: 295.104	Volume: 351.625
Hydrophobic surface: 497.295	Hydrophilic surface: 144.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.